MMsINC Database Search


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MMsINC code: MMs02223170

Type: Neutral
Formula: C₆H₁₁NO₃

SMILES:

OC(=O)C(NC(=O)CC)C

InChI:

InChI=1/C6H11NO3/c1-3-5(8)7-4(2)6(9)10/h4H,3H2,1-2H3,(H,7,8)(H,9,10)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1209 kcal/mol

Physical Properties
Molecular Weight: 145.158 g/mol	logS: -0.29529	SlogP: -0.0143	Reactive groups: 0

Topological Properties
Globularity: 0.083646	Sterimol/B1: 2.57181	Sterimol/B2: 3.27168	Sterimol/B3: 3.51304
Sterimol/B4: 3.79628	Sterimol/L: 11.6482

Surface and Volume Properties
Accessible surface: 341.026	Positive charged surface: 226.696	Negative charged surface: 114.33	Volume: 139.125
Hydrophobic surface: 165.695	Hydrophilic surface: 175.331

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02223171
NCID-ZINC01560908